MMsINC Database Search


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MMsINC code: MMs01426461

Type: Neutral
Formula: C₁₆H₁₄ClN₃OS

SMILES:

Clc1cc2[nH]c(SCC(=O)c3cc(ccc3C)C)nc2nc1

InChI:

InChI=1/C16H14ClN3OS/c1-9-3-4-10(2)12(5-9)14(21)8-22-16-19-13-6-11(17)7-18-15(13)20-16/h3-7H,8H2,1-2H3,(H,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.3134 kcal/mol

Physical Properties
Molecular Weight: 331.827 g/mol	logS: -7.18802	SlogP: 4.20314	Reactive groups: 0

Topological Properties
Globularity: 0.0075945	Sterimol/B1: 1.969	Sterimol/B2: 2.32948	Sterimol/B3: 2.49999
Sterimol/B4: 7.71151	Sterimol/L: 17.989

Surface and Volume Properties
Accessible surface: 563.088	Positive charged surface: 301.097	Negative charged surface: 261.992	Volume: 296
Hydrophobic surface: 433.656	Hydrophilic surface: 129.432

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.